methyl (2S)-2-(2,4-dihydropyrido[3,2-h][1,3]benzoxazin-3-yl)-3-phenylpropanoate

C21H20N2O3 — CID 139667111

IUPACmethyl (2S)-2-(2,4-dihydropyrido[3,2-h][1,3]benzoxazin-3-yl)-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)N1COc2c(ccc3cccnc23)C1
InChIInChI=1S/C21H20N2O3/c1-25-21(24)18(12-15-6-3-2-4-7-15)23-13-17-10-9-16-8-5-11-22-19(16)20(17)26-14-23/h2-11,18H,12-14H2,1H3
InChIKeyVDOOYGIUARJIHY-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.17
Rot. Bonds4

About methyl (2S)-2-(2,4-dihydropyrido[3,2-h][1,3]benzoxazin-3-yl)-3-phenylpropanoate

methyl (2S)-2-(2,4-dihydropyrido[3,2-h][1,3]benzoxazin-3-yl)-3-phenylpropanoate (PubChem CID 139667111) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is methyl (2S)-2-(2,4-dihydropyrido[3,2-h][1,3]benzoxazin-3-yl)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(2,4-dihydropyrido[3,2-h][1,3]benzoxazin-3-yl)-3-phenylpropanoate
PubChem CID139667111
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Namemethyl (2S)-2-(2,4-dihydropyrido[3,2-h][1,3]benzoxazin-3-yl)-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)N1COc2c(ccc3cccnc23)C1
InChIInChI=1S/C21H20N2O3/c1-25-21(24)18(12-15-6-3-2-4-7-15)23-13-17-10-9-16-8-5-11-22-19(16)20(17)26-14-23/h2-11,18H,12-14H2,1H3
InChIKeyVDOOYGIUARJIHY-UHFFFAOYSA-N
XLogP3.17
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2,4-dihydropyrido[3,2-h][1,3]benzoxazin-3-yl)-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-(2,4-dihydropyrido[3,2-h][1,3]benzoxazin-3-yl)-3-phenylpropanoate (CID 139667111) is methyl (2S)-2-(2,4-dihydropyrido[3,2-h][1,3]benzoxazin-3-yl)-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-(2,4-dihydropyrido[3,2-h][1,3]benzoxazin-3-yl)-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-(2,4-dihydropyrido[3,2-h][1,3]benzoxazin-3-yl)-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)N1COc2c(ccc3cccnc23)C1.
What is the InChIKey of methyl (2S)-2-(2,4-dihydropyrido[3,2-h][1,3]benzoxazin-3-yl)-3-phenylpropanoate?
The InChIKey is VDOOYGIUARJIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-25-21(24)18(12-15-6-3-2-4-7-15)23-13-17-10-9-16-8-5-11-22-19(16)20(17)26-14-23/h2-11,18H,12-14H2,1H3.
What are the key properties of methyl (2S)-2-(2,4-dihydropyrido[3,2-h][1,3]benzoxazin-3-yl)-3-phenylpropanoate?
methyl (2S)-2-(2,4-dihydropyrido[3,2-h][1,3]benzoxazin-3-yl)-3-phenylpropanoate has a molecular weight of 348.40 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2,4-dihydropyrido[3,2-h][1,3]benzoxazin-3-yl)-3-phenylpropanoate is sourced from PubChem (CID 139667111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).